CID 3071487

5,6-dihydro-6-(4-methoxyphenyl)-3-methyl-4h-pyrrolo(1,2-a)thieno(3,2-f)(1,4)diazepine

Structural Information

Molecular Formula
C18H18N2OS
SMILES
CC1=CSC2=C1CNC(C3=CC=CN32)C4=CC=C(C=C4)OC
InChI
InChI=1S/C18H18N2OS/c1-12-11-22-18-15(12)10-19-17(16-4-3-9-20(16)18)13-5-7-14(21-2)8-6-13/h3-9,11,17,19H,10H2,1-2H3
InChIKey
IAWDCBVBADTYBQ-UHFFFAOYSA-N
Compound name
9-(4-methoxyphenyl)-5-methyl-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.11398 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12126 175.2
[M+Na]+ 333.10320 185.2
[M-H]- 309.10670 182.7
[M+NH4]+ 328.14780 192.6
[M+K]+ 349.07714 182.4
[M+H-H2O]+ 293.11124 169.3
[M+HCOO]- 355.11218 190.5
[M+CH3COO]- 369.12783 186.5
[M+Na-2H]- 331.08865 174.6
[M]+ 310.11343 176.6
[M]- 310.11453 176.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.